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	hartrees
Energy at 0K	-115.595487
Energy at 298.15K	-115.599643
HF Energy	-115.595487
Nuclear repulsion energy	40.492414

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A'	3901	3733	25.09	64.92	0.28	0.43
2	A'	3134	2999	27.73	64.52	0.55	0.71
3	A'	3000	2871	56.45	116.77	0.05	0.10
4	A'	1513	1448	3.54	15.43	0.74	0.85
5	A'	1484	1420	3.78	5.74	0.65	0.79
6	A'	1394	1334	28.10	2.18	0.72	0.84
7	A'	1124	1076	33.02	6.12	0.38	0.56
8	A'	1073	1027	81.76	0.66	0.68	0.81
9	A"	3054	2923	66.81	63.36	0.75	0.86
10	A"	1494	1430	1.93	16.33	0.75	0.86
11	A"	1180	1129	0.60	4.90	0.75	0.86
12	A"	325	311	109.62	2.54	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.046	0.653	0.000
O2	-0.046	-0.752	0.000
H3	-1.092	0.975	0.000
H4	0.437	1.081	0.891
H5	0.437	1.081	-0.891
H6	0.866	-1.043	0.000

	C1	O2	H3	H4	H5	H6
C1		1.4051	1.0936	1.1004	1.1004	1.9260
O2	1.4051		2.0184	2.0944	2.0944	0.9580
H3	1.0936	2.0184		1.7726	1.7726	2.8114
H4	1.1004	2.0944	1.7726		1.7829	2.3426
H5	1.1004	2.0944	1.7726	1.7829		2.3426
H6	1.9260	0.9580	2.8114	2.3426	2.3426

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H6	107.672	O2	C1	H3	107.100
O2	C1	H4	112.857	O2	C1	H5	112.857
H3	C1	H4	107.791	H3	C1	H5	107.791
H4	C1	H5	108.211

All results from a given calculation for CH₃OH (Methyl alcohol)

using model chemistry: PBE1PBE/6-31G(2df,p)

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Number	Element	Mulliken
1	C	-0.270
2	O	-0.435
3	H	0.153
4	H	0.124
5	H	0.124
6	H	0.305

	x	y	z	Total
	1.324	0.772	0.000	1.532
CHELPG
AIM
ESP

	x	y	z
x	2.527	-0.141	0.000
y	-0.141	2.678	0.000
z	0.000	0.000	2.308

<r²>	23.277
(<r²>)^1/2	4.825

All results from a given calculation for CH3OH (Methyl alcohol)

using model chemistry: PBE1PBE/6-31G(2df,p)

States and conformations

All results from a given calculation for CH₃OH (Methyl alcohol)